Download or read book Path Integral Monte Carlo Simulations of Hot Dense Hydrogen written by Burkhard Militzer and published by . This book was released on 2000 with total page 306 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Path Integral Monte Carlo Simulations of Molecular Hydrogen on Graphite written by Kwangsik Nho and published by . This book was released on 2001 with total page 216 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Path Integral Monte Carlo Simulation of the Warm Dense Homogeneous Electron Gas written by and published by . This book was released on 2012 with total page 7 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Path Integral Monte Carlo Simulations of Solid Molecular Hydrogen Surfaces and Thin Helium 4 Films on Molecular Hydrogen Substrates written by Marcus Wagner and published by . This book was released on 1994 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt: Based on Richard P. Feynman's formulation of quantum mechanics, Path Integral Monte Carlo is a computational ab-initio method to calculate finite temperature equilibrium properties of quantum many-body systems. As input, only fundamental physical constants and pair-potentials are required. We carry out the first ab-initio particle simulations of three related physical systems. First, the bare H$sb2$ substrate is simulated between 0.5 and 1.3K, because a liquid H$sb2$ film is a candidate for a new superfluid. We find evidence of quantum exchange in surface terraces for up to 1K. Second, the melting of the H$sb2$ surface between 3 and 15K is examined since this is the cleanest example of quantum surface melting. Third, atomically thin superfluid $sp4$He films on H$sb2$ surfaces are simulated, calculating binding energies per $sp4$He atom and third sound, an important experimental probe for superfuid $sp4$He films. For all systems we compute density profiles perpendicular and parallel to the surface and compare to experiment. We treat both H$sb2$ molecules and $sp4$He atoms on the same footing, as spherical particles. For simulations of bulk/vapor interfaces and surface adsorption, a realistic representation of the macroscopic surface is crucial. Therefore, we introduce an external potential to account for arbitrarily layered substrates and long-range corrections. Two algorithms for parallel computers with independent processors are introduced, one to manage concurrent simulations of entire phase-diagrams, and one to improve input/output speed for files shared by all processors.
Download or read book Path integral Monte Carlo Simulations of Aluminum Atoms Embedded in Solid Para hydrogen and in Helium Clusters written by and published by . This book was released on 2005 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Recent Advances in Quantum Monte Carlo Methods written by W. A. Lester and published by World Scientific. This book was released on 2002 with total page 332 pages. Available in PDF, EPUB and Kindle. Book excerpt: This invaluable book consists of 16 chapters written by some of the most notable researchers in the field of quantum Monte Carlo, highlighting the advances made since Lester Jr.''s 1997 monograph with the same title. It may be regarded as the proceedings of the Symposium on Advances in Quantum Monte Carlo Methods held during the Pacifichem meeting in December 2000, but the contributions go beyond what was presented there.
Download or read book Theoretical and Computational Methods in Mineral Physics written by Renata M. Wentzcovitch and published by Walter de Gruyter GmbH & Co KG. This book was released on 2018-12-17 with total page 504 pages. Available in PDF, EPUB and Kindle. Book excerpt: Volume 71 of Reviews in Mineralogy and Geochemistry represents an extensive review of the material presented by the invited speakers at a short course on Theoretical and Computational Methods in Mineral Physics held prior (December 10-12, 2009) to the Annual fall meeting of the American Geophysical Union in San Francisco, California. The meeting was held at the Doubletree Hotel & Executive Meeting Center in Berkeley, California. Contents: Density functional theory of electronic structure: a short course for mineralogists and geophysicists The Minnesota density functionals and their applications to problems in mineralogy and geochemistry Density-functional perturbation theory for quasi-harmonic calculations Thermodynamic properties and phase relations in mantle minerals investigated by first principles quasiharmonic theory First principles quasiharmonic thermoelasticity of mantle minerals An overview of quantum Monte Carlo methods Quantum Monte Carlo studies of transition metal oxides Accurate and efficient calculations on strongly correlated minerals with the LDA+U method: review and perspectives Spin-state crossover of iron in lower-mantle minerals: results of DFT+U investigations Simulating diffusion Modeling dislocations and plasticity of deep earth materials Theoretical methods for calculating the lattice thermal conductivity of minerals Evolutionary crystal structure prediction as a method for the discovery of minerals and materials Multi-Mbar phase transitions in minerals Computer simulations on phase transitions in ice Iron at Earth’s core conditions from first principles calculations First-principles molecular dynamics simulations of silicate melts: structural and dynamical properties Lattice dynamics from force-fields as a technique for mineral physics An efficient cluster expansion method for binary solid solutions: application to the halite-silvite, NaCl-KCl, system Large scale simulations Thermodynamics of the Earth’s mantle
Download or read book Computer Simulations in Condensed Matter From Materials to Chemical Biology Volume 1 written by Mauro Ferrario and published by Springer. This book was released on 2007-03-09 with total page 716 pages. Available in PDF, EPUB and Kindle. Book excerpt: This comprehensive collection of lectures by leading experts in the field introduces and reviews all relevant computer simulation methods and their applications in condensed matter systems. Volume 1 is an in-depth introduction to a vast spectrum of computational techniques for statistical mechanical systems of condensed matter. Volume 2 is a collection of state-of-the-art surveys on numerical experiments carried out for a great number of systems.
Download or read book Quantum Kinetic Theory written by Michael Bonitz and published by Springer. This book was released on 2015-11-20 with total page 412 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book presents quantum kinetic theory in a comprehensive way. The focus is on density operator methods and on non-equilibrium Green functions. The theory allows to rigorously treat nonequilibrium dynamics in quantum many-body systems. Of particular interest are ultrafast processes in plasmas, condensed matter and trapped atoms that are stimulated by rapidly developing experiments with short pulse lasers and free electron lasers. To describe these experiments theoretically, the most powerful approach is given by non-Markovian quantum kinetic equations that are discussed in detail, including computational aspects.
Download or read book Complex Plasmas written by Michael Bonitz and published by Springer Science & Business Media. This book was released on 2014-04-09 with total page 495 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book provides the reader with an introduction to the physics of complex plasmas, a discussion of the specific scientific and technical challenges they present and an overview of their potential technological applications. Complex plasmas differ from conventional high-temperature plasmas in several ways: they may contain additional species, including nano meter- to micrometer-sized particles, negative ions, molecules and radicals and they may exhibit strong correlations or quantum effects. This book introduces the classical and quantum mechanical approaches used to describe and simulate complex plasmas. It also covers some key experimental techniques used in the analysis of these plasmas, including calorimetric probe methods, IR absorption techniques and X-ray absorption spectroscopy. The final part of the book reviews the emerging applications of microcavity and microchannel plasmas, the synthesis and assembly of nanomaterials through plasma electrochemistry, the large-scale generation of ozone using microplasmas and novel applications of atmospheric-pressure non-thermal plasmas in dentistry. Going beyond the scope of traditional plasma texts, the presentation is very well suited for senior undergraduate, graduate students and postdoctoral researchers specializing in plasma physics.
Download or read book Molecular Dynamics Simulation written by Giovanni Ciccotti and published by MDPI. This book was released on 2018-10-08 with total page 627 pages. Available in PDF, EPUB and Kindle. Book excerpt: Printed Edition of the Special Issue Published in Entropy
Download or read book Lectures on Quantum Statistics written by Werner Ebeling and published by Springer. This book was released on 2019-05-11 with total page 271 pages. Available in PDF, EPUB and Kindle. Book excerpt: Most of the matter in our universe is in a gaseous or plasma state. Yet, most textbooks on quantum statistics focus on examples from and applications in condensed matter systems, due to the prevalence of solids and liquids in our day-to-day lives. In an attempt to remedy that oversight, this book consciously focuses on teaching the subject matter in the context of (dilute) gases and plasmas, while aiming primarily at graduate students and young researchers in the field of quantum gases and plasmas for some of the more advanced topics. The majority of the material is based on a two-semester course held jointly by the authors over many years, and has benefited from extensive feedback provided by countless students and co-workers. The book also includes many historical remarks on the roots of quantum statistics: firstly because students appreciate and are strongly motivated by looking back at the history of a given field of research, and secondly because the spirit permeating this book has been deeply influenced by meetings and discussions with several pioneers of quantum statistics over the past few decades.
Download or read book Physics of Strongly Coupled Plasma written by Vladimir Fortov and published by OUP Oxford. This book was released on 2006-11-09 with total page 534 pages. Available in PDF, EPUB and Kindle. Book excerpt: The book is devoted to the physics of plasma at high density, which has been compressed so strongly that the effects of interparticle interactions and non-ideality govern its behavior. Interest in this non-traditional plasma has been generated in recent years when states of matter with high concentration of energy became accessible experimentally as the basis of modern technologies and facilities. The greatest part of the matter in the Universe is in this exotic state. In this book, the methods of generation and diagnostics of strongly coupled plasmas are presented, along with the main theoretical methods and experimental results on thermodynamical, kinetic and optical properties. Particular attention is given to fast developing modern directions of strongly coupled plasma physics such as metallization of dielectrics and dielectrization of metals, non-neutral plasmas, dusty plasmas and their crystallization. The book is written for physicists and astrophysicists, engineers, and material scientists.
Download or read book Strongly Coupled Coulomb Systems written by Gabor J. Kalman and published by Springer Science & Business Media. This book was released on 2006-03-11 with total page 699 pages. Available in PDF, EPUB and Kindle. Book excerpt: The International Conference on Strongly Coupled Coulomb Systems was held on the campus of Boston College in Newton, Massachusetts, August 3–10, 1997. Although this conference was the first under a new name, it was the continuation of a series of international meetings on strongly coupled plasmas and other Coulomb systems that started with the NATO Summer Institute on Strongly Coupled Plasmas, almost exactly twenty years prior to this conference, in July of 1977 in Orleans la Source, France. Over the intervening period the field of strongly coupled plasmas has developed vigorously. In the 1977 meeting the emphasis was on computer (Monte Carlo and molecular dynamics) simulations which provided, for the first time, insight into the rich and new physics of strongly coupled fully ionizedplasmas. While theorists scrambled to provide a theoretical underpinning for these results, there was also a dearth of real experimental input to reinforce the computer simulations. Over the past few years this situation has changed drastically and a variety of direct experiments on classical, pure, strongly correlated plasma systems (charged particle traps, dusty plasmas, electrons on the surface of liquid helium, etc. ) have become available. Even more importantly, entire new area of experimental interest in condensed matter physics have opened up through developments in nano-technology and the fabrication of low-dimensional systems, where the physical behavior, in many ways, is similar to that in classical plasmas. Strongly coupled plasma physics has always been an interdisciplinaryactivity.
Download or read book Configuration Path Integral Monte Carlo Ab Initio Simulations of Fermions in the Warm Dense Matter Regime written by Tim Schoof and published by . This book was released on 2017 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Introduction to Computational Methods in Many Body Physics written by Michael Bonitz and published by . This book was released on 2006 with total page 424 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book is a multi-purpose and user-friendly textbook covering both fundamentals (in thermodynamics and statistical mechanics) and numerous applications. The emphasis is on simple derivations of simple results which can be compared with experimental data. The first half of the book covers basic thermodynamics, statistical ensembles, Boltzmann and quantum statistics; and the second half covers magnetism, electrostatic interactions (solutions and plasmas), non-equilibrium statistical mechanics, polymers, superfluidity, renormalization theory, and other specialized topics. This book, while serving well as a reference book for research scientists, is especially suitable as a textbook for a one-year statistical mechanics course for undergraduate students in physics, chemistry, engineering, biology, and material sciences. Alternatively, the first 5 chapters of the book can be used as the textbook for an undergraduate one-semester combined thermodynamics/statistical mechanics course (or statistical thermodynamics).
Download or read book Hybrid Path Integral Monte Carlo Molecular Dynamics Approach for the Simulation of Rigid Rotating and Translating Molecules written by Xichen Lou and published by . This book was released on 2020 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt: The path integral formulation of quantum statistical mechanics [1] is widely used for formulating the partition function and diverse thermodynamic properties. The basic objective of this thesis is to present the benchmark calculations and develop new methods to study the quantum rotating and translating system. Prior to the development of a new method, we perform benchmark calculations on newly implemented Path Integral Monte Carlo code in the Molecular Modelling Toolkit software package [2] against exact diagonalization calculation on Hydrogen Fluoride in an electric field. An energy convergence study proved the validity of the new integrated Path Integral Monte Carlo code within statistical error. Then, we benchmark our PIMC code against the direct Classical Monte Carlo (dCMC) calculations to study the interacting quantum rotors at finite temperature. Then, the application of the direct Classical Monte Carlo code for a 1D water chain system at different temperature and various lattice spacing is performed. Two phase transitions and three specific phase regions have been observed from the calculations. Then, we combine our well-established Path Integral Molecular Dynamics code [3, 4] with the Path Integral Monte Carlo code to develop a novel hybrid Path Integral Molecular Dynamics/Path Integral Monte Carlo program for quantum system simulation including rotation and translation. This proposed methodology is successfully benchmarked for CO 2 He system at a large tau region. The second Path Integral Monte Carlo methodology introduces a cluster-update algorithm applying on quantum rotational system. This methodology has been previously applied to lattice spin system [5, 6] and hard sphere continuum system [7]. This is the first time to discuss and develop a cluster-update method on quantum rotors. A primary cluster-update Path Integral Monte Carlo algorithm and related test is presented. The preliminary results for the test of Hydrogen Fluoride molecules with dipole-dipole interaction shows an existing problem within our code, and the problem is fully discussed in this thesis for future study. Overall, this thesis focuses on the development of new methodologies to study quantum molecules. Noted that all methodologies require more tests and benchmark calculations to prove its validity. In spite of that, this discussion of a novel methodology and application will lead to an exciting further study.
